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KPm(PuTe2)2

Alexandria ALEX

Alex-ID: agm004861689 · Space group: P2/m (#10)

Basic Information

Formula
KPm(PuTe2)2
Alex-ID
agm004861689
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
267.02
ų
Cell a
4.5011
Å
Cell b
7.8849
Å
Cell c
7.9428
Å
α angle
71.30
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KPm(PuTe2)2
K
1.00 · 12.5%
Pm
1.00 · 12.5%
Pu
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
-1.1832
eV/atom
Corrected total energy
-56.5491
eV
Raw total energy
-56.5491
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
23.9190
Total magnetisation
-11.6895
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

KPmTe2 PuTe

Computed at

2022-07-16 17:23:23.495406

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004861689).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004861689
data_agm004861689
_cell_length_a     4.50110
_cell_length_b     7.88485
_cell_length_c     7.94279
_cell_angle_alpha  71.30248
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99970
_cell_volume       267.01656
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.50000 0.50000 1.00000 1.00000
  Pm1 Pm 0.00000 0.49999 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 1.00000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.00000 0.76589 0.73356 1.00000
  Te2 Te 1.00000 0.23412 0.26644 1.00000
  Te3 Te 0.50000 0.75700 0.25604 1.00000
  Te4 Te 0.50000 0.24301 0.74395 1.00000
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